GENERAL INFO

Title: TS_Bprime_G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480011
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.565700169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2559 -0.1653 -0.1930 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8224 -101.1815 -112.3224 1.3071 -3.8242 3.0601

JOB |

Energies

Energy Value Units
SCF Done: -781.565700169 Eh
Zero-point correction 0.487375 Eh
Thermal correction to Energy 0.509250 Eh
Thermal correction to Enthalpy 0.510194 Eh
Thermal correction to Gibbs Free Energy 0.439226 Eh
Sum of electronic and zero-point Energies -781.078325 Eh
Sum of electronic and thermal Energies -781.056450 Eh
Sum of electronic and thermal Enthalpies -781.055506 Eh
Sum of electronic and thermal Free Energies -781.126475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2559 -0.1653 -0.1930 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8224 -101.1815 -112.3224 1.3071 -3.8242 3.0601

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